1. Barcelona Supercomputing Center

Browsing by Author Ieritano, Christian

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 2354  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Mar-20231245_BENZENETETRAMINE_1Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-454.10059544; Eh
thumbnail.jpeg31-Mar-20231_2DITHIOLE3THIONE_1Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1310.39468853; Eh
thumbnail.jpeg31-Mar-20231_2DITHIOLE3THIONE_2Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1310.40564134; Eh
thumbnail.jpeg31-Mar-20231_2DITHIOLE3THIONE_3Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1310.46264044; Eh
thumbnail.jpeg31-Mar-202323_OH_67CLQUINOXALINEIeritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1488.05559204; Eh
thumbnail.jpeg31-Mar-20232_MERCAPTOBENZOTHIAZOLE_1Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1121.29935990; Eh
thumbnail.jpeg31-Mar-20232_MERCAPTOBENZOTHIAZOLE_2Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1121.22738025; Eh
thumbnail.jpeg31-Mar-20232AminoEthylPhosIeritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-703.36398290; Eh
thumbnail.jpeg31-Mar-20232AMINOETHYLPHOS_2Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-703.34673523; Eh
thumbnail.jpeg31-Mar-20232AMINOETHYLPHOS_3Ieritano, Christian; Haack, AlexanderOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-703.34069865; Eh
Login required12-Jun-20252Co1Cu_Cu5mem_Cu1-5mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596308844066; Eh
Login required12-Jun-20252Co1Cu_Cu5mem_Cu1_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596309729095; Eh
Login required12-Jun-20252Co1Cu_Cu5mem_Ni2-6mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596308932742; Eh
Login required12-Jun-20252Co1Cu_Cu5mem_Ni2_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596309775116; Eh
Login required12-Jun-20252Co1Cu_Cu5mem_Ni3-apex_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596310025136; Eh
Login required12-Jun-20252Co1Cu_Cu6mem_Cu1-6mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504948317; Eh
Login required12-Jun-20252Co1Cu_Cu6mem_Cu1_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504949135; Eh
Login required12-Jun-20252Co1Cu_Cu6mem_Ni2-5mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504953319; Eh
Login required12-Jun-20252Co1Cu_Cu6mem_Ni2_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504944770; Eh
Login required12-Jun-20252Co1Cu_Cu6mem_Ni3-apex_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504946589; Eh
Showing results 1 to 20 of 2354  next >